3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione

C20H24N2O3 — CID 121407399

IUPAC3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCCC(CC)COc1ccc(-c2[nH]cc3c2C(=O)NC3=O)cc1
InChIInChI=1S/C20H24N2O3/c1-3-5-6-13(4-2)12-25-15-9-7-14(8-10-15)18-17-16(11-21-18)19(23)22-20(17)24/h7-11,13,21H,3-6,12H2,1-2H3,(H,22,23,24)
InChIKeyCSTNROCKRIEHGS-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.16
Rot. Bonds8

About 3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione

3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 121407399) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID121407399
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCCC(CC)COc1ccc(-c2[nH]cc3c2C(=O)NC3=O)cc1
InChIInChI=1S/C20H24N2O3/c1-3-5-6-13(4-2)12-25-15-9-7-14(8-10-15)18-17-16(11-21-18)19(23)22-20(17)24/h7-11,13,21H,3-6,12H2,1-2H3,(H,22,23,24)
InChIKeyCSTNROCKRIEHGS-UHFFFAOYSA-N
XLogP4.16
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 22363294
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
ethane;1-(2-ethylhexoxy)-4-methylbenzene;prop-1-ene
CID 170619939
2,3-bis[4-(2-ethylhexoxy)phenyl]-5,7-dimethylthieno[3,4-b]pyrazine
CID 102046385
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione (CID 121407399) is 3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione is CCCCC(CC)COc1ccc(-c2[nH]cc3c2C(=O)NC3=O)cc1.
What is the InChIKey of 3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is CSTNROCKRIEHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-3-5-6-13(4-2)12-25-15-9-7-14(8-10-15)18-17-16(11-21-18)19(23)22-20(17)24/h7-11,13,21H,3-6,12H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione?
3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 340.42 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylhexoxy)phenyl]-2H-pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 121407399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).